DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry

Piris, Mario; Mitxelena, Ion

doi:10.1016/j.cpc.2020.107651

Cited by 26 publications

(35 citation statements)

References 53 publications

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“…The missing part of the dynamical electron correlation can be brought back in by supplementing the natural orbital functional theory calculations with a perturbational scheme. The implementation of such a scheme into a practical user-friendly code for molecular electronic structure calculations has recently been achieved [26]. This scheme has the advantage to treating electron correlation effects better than current implementations of DFT, and the disadvantage of being more demanding computationally than DFT.…”

Section: Discussionmentioning

confidence: 99%

“…Recently, an open-source implementation of NOF based methods has been made available to the quantum chemistry community [26]. The associated computer program DoNOF is designed to solve the energy minimization problem of an approximate NOF, which describes the ground-state of an N-electron system in terms of the natural orbitals (NOs) and their occupation numbers (ONs).…”

Section: Introductionmentioning

confidence: 99%

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Chemical Reactivity Studies by the Natural-Orbital-Functional 2nd-Order-Moller-Plesset (NOF-MP2) method. Water Dehydrogenation by the Scandium Cation

Mercero¹,

Ugalde²,

Piris³

2020

Preprint

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The reliability of the recently proposed natural orbital functional supplemented with second-order Møller-Plesset calculations, (NOF-MP2), has been assessed for the mechanistic studies of elementary reactions of transition metal compounds by investigating the dehydrogenation of water by the scandium cation. Both high-and low-spin state potential energy surfaces have been searched thoroughly. Special attention has been paid to the assessment of the capability of the NOF-MP2 method to describe the strong, both static and dynamic, electron correlation effects on the reactivity of Sc + ( 3 D, 1 D) with water. In agreement with experimental observations, our calculations correctly predict that the only exothermic products are the lowest-lying ScO + ( 1 Σ) and H2( 1 Σ + g ) species. Nevertheless, an in-depth analysis of the reaction paths leading to several additional products was carried out, including the characterization of various minima and several key transition states. Our results have been compared with the highly accurate multiconfigurational supplemented with quasi degenerate perturbation theory, MCQDPT, wavefunction-type calculations, and with the available experimental data. It is observed that NOF-MP2 is able to give a satisfactorily quantitative agreement, with a performance on par with that of the MCQDPT method.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Chemical Reactivity Studies by the Natural-Orbital-Functional 2nd-Order-Moller-Plesset (NOF-MP2) method. Water Dehydrogenation by the Scandium Cation

Mercero¹,

Ugalde²,

Piris³

2020

Preprint

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“…Therefore, orbitals vary along the optimization process until the most favorable orbital interactions are found. All calculations have been carried out using the DoNOF code [27]. The STO-6G basis set [28] was used throughout.…”

Section: Global Natural Orbital Functionalmentioning

confidence: 99%

Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions

Mitxelena,

Piris

2022

Preprint

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This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We use a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 2D ring, a 2D sheet, and a 3D close-packed pyramid. We show that GNOF without hybridization to other electronic structure methods and free of tuned parameters succeeds in treating weak and strong correlation in a more balanced way than the functionals that have preceded it.

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“…Therefore, orbitals vary along the optimization process until the most favorable orbital interactions are found. All calculations have been carried out using the DoNOF code [34] where the GNOF has been implemented. The procedure is simple, showing a formal scaling of N 5 B (N B : number of basis functions).…”

mentioning

confidence: 99%

DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry

Cited by 26 publications

References 53 publications

Chemical Reactivity Studies by the Natural-Orbital-Functional 2nd-Order-Moller-Plesset (NOF-MP2) method. Water Dehydrogenation by the Scandium Cation

Chemical Reactivity Studies by the Natural-Orbital-Functional 2nd-Order-Moller-Plesset (NOF-MP2) method. Water Dehydrogenation by the Scandium Cation

Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions

Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation

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